[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl] 3,5-dichlorobenzoate
Formula:C21H12N2O2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl] 3,5-dichlorobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl] 3,5-dichlorobenzoate |
| MolecularFormula | C21H12N2O2Cl2 |
| Smiles | N#C/C(/c1ncccc1)=C\c(cc1)ccc1OC(c1cc(Cl)cc(Cl)c1)=O |
| InChI | InChI=1S/C21H12Cl2N2O2/c22-17-10-15(11-18(23)12-17)21(26)27-19-6-4-14(5-7-19)9-16(13-24)20-3-1-2-8-25-20/h1-12H |
| InChIK | GQRJNTNFVREIEU-UHFFFAOYSA-N |
| TotalMolweight | 395.244 |
| Molweight | 395.244 |
| MonoisotopicMass | 394.027582 |
| CLogP | 5.0282 |
| CLogS | -5.8 |
| H Acceptors | 4 |
| TotalSurfaceArea | 296.55 |
| Relative PSA | 0.16041 |
| PolarSurfaceArea | 62.98 |
| Druglikeness | -4.6652 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl] 3,5-dichlorobenzoate | 2 - [4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl] 3,5-dichlorobenzoate
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